3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C20H22F2N2O4S2 — CID 123572673

IUPAC3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOCCS(=O)(=O)c1ccc(C(=CC2C[C@@H](F)[C@@H](F)C2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H22F2N2O4S2/c1-28-7-9-30(26,27)15-4-2-14(3-5-15)16(10-13-11-17(21)18(22)12-13)19(25)24-20-23-6-8-29-20/h2-6,8,10,13,17-18H,7,9,11-12H2,1H3,(H,23,24,25)/t13?,17-,18+
InChIKeyCOXYCEGEUJZWIO-CNUNBNKRSA-N
MW456.54 g/mol
LogP3.67
Rot. Bonds8

About 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 123572673) has the molecular formula C20H22F2N2O4S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID123572673
Molecular FormulaC20H22F2N2O4S2
Molecular Weight456.54 g/mol
Exact Mass456.10
IUPAC Name3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOCCS(=O)(=O)c1ccc(C(=CC2C[C@@H](F)[C@@H](F)C2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H22F2N2O4S2/c1-28-7-9-30(26,27)15-4-2-14(3-5-15)16(10-13-11-17(21)18(22)12-13)19(25)24-20-23-6-8-29-20/h2-6,8,10,13,17-18H,7,9,11-12H2,1H3,(H,23,24,25)/t13?,17-,18+
InChIKeyCOXYCEGEUJZWIO-CNUNBNKRSA-N
XLogP3.67
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 58328492
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
CID 67251225
(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87189164
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid
CID 123265292
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 123302367
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
CID 123290065
(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide
CID 10249892
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87325203

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 123572673) is 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is COCCS(=O)(=O)c1ccc(C(=CC2C[C@@H](F)[C@@H](F)C2)C(=O)Nc2nccs2)cc1.
What is the InChIKey of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is COXYCEGEUJZWIO-CNUNBNKRSA-N. The full InChI is InChI=1S/C20H22F2N2O4S2/c1-28-7-9-30(26,27)15-4-2-14(3-5-15)16(10-13-11-17(21)18(22)12-13)19(25)24-20-23-6-8-29-20/h2-6,8,10,13,17-18H,7,9,11-12H2,1H3,(H,23,24,25)/t13?,17-,18+.
What are the key properties of 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 456.54 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 123572673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).